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DOE OSTI2020

Materials Data on TbMg2Cu9 by Materials Project

TbCu9Mg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.94 Å. Tb is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Tb–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuTb2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuTb2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. There are six shorter (2.51 Å) and three longer (2.89 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Tb, and seven Cu atoms to form CuTb2Mg3Cu7 cuboctahedra that share corners with seventeen CuTb2Mg3Cu7 cuboctahedra, edges with eight equivalent CuTb2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.52 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2Cu9 by Materials Project

CeMg2Cu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.88–2.96 Å. Ce is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.91 Å) and twelve longer (3.25 Å) Ce–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuCe2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe2Mg3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are six shorter (2.53 Å) and three longer (2.91 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. All Cu–Cu bond lengths are 2.51 Å. In the fourth Cu site, Cu is bonded to three equivalent Mg, two equivalent Ce, and seven Cu atoms to form CuCe2Mg3Cu7 cuboctahedra that share corners with seventeen CuCe2Mg3Cu7 cuboctahedra, edges with eight equivalent CuCe2Mg3Cu7 cuboctahedra, and faces with fourteen CuMg6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PbSe2Cl5O8 by Materials Project

CuCl2Cu5PbSe2O8Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four copper chloride molecules and one Cu5PbSe2O8Cl3 framework. In the Cu5PbSe2O8Cl3 framework, there are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two Cl1- atoms. There are one shorter (1.99 Å) and two longer (2.17 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.37 Å) Cu–Cl bond lengths. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.02 Å. The Cu–Cl bond length is 2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.91–2.03 Å. The Cu–Cl bond length is 2.25 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Pb4+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Pb–O bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.17+ and one Se2+ atom. In the third O2- site, O2- is bonded to three Cu+2.17+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+2.17+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.17+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.17+, one Pb4+, and one Se2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+2.17+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4(PO4)3 by Materials Project

Cu4(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.70 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.13 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Cu+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6BiS6 by Materials Project

Cu6BiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Cu–S bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.46 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.50 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.22 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.75–2.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four Cu+1.50+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.50+ atoms. In the sixth S2- site, S2- is bonded to five Cu+1.50+ atoms to form distorted corner-sharing SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7LaCu4(BiO3)8 by Materials Project

Sr7LaCu4(BiO3)8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with two BiO5 square pyramids, a cornercorner with one CuO5 trigonal bipyramid, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.88 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.20 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.83 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid and a cornercorner with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form OSr4Bi trigonal bipyramids that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr2CuBi2 trigonal bipyramid, and an edgeedge with one OSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted OSr2Bi3 trigonal bipyramids that share a cornercorner with one OSr2CuBi2 trigonal bipyramid, an edgeedge with one OSr4Bi trigonal bipyramid, and a faceface with one OSr3CuBi2 octahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr2CuBi2 trigonal bipyramids that share corners with two OSr4Bi trigonal bipyramids and an edgeedge with one OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Bi3+, and one O2- atom. The O–O bond length is 1.52 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Cu+1.75+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Cu+1.75+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and an edgeedge with one OSr2CuBi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr3CuBi2 octahedra that share a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and a faceface with one OSr2Bi3 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+, one La3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.04–2.20 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.25 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two LiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 2.04–2.12 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.67+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3(CO3)3 by Materials Project

Li2Cu3(CO3)3 crystallizes in the monoclinic Pm 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 LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.14–2.16 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.21 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16Cu8O23 by Materials Project

Sr16Cu8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.46–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.69 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.70 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.53–2.64 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.90 Å) and one longer (2.15 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with nine OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, an edgeedge with one OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu4(BO3)4 by Materials Project

Li5Cu4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.10 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.18 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.10–2.19 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.14 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.39 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.32 Å. There are four 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 is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third 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. In the fourth 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 1.37–1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and a cornercorner with one OLi3CuB trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Cu+1.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Cu+1.75+, and one B3+ atom to form distorted corner-sharing OLi3CuB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu+1.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.75+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu+1.75+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share a cornercorner with one OLiCu2B tetrahedra and corners with three equivalent OLi3CuB trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cu6(P2O7)4 by Materials Project

Li5Cu6(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the second 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 1.91–2.53 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. There are four inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CuO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of Cu–O bond distances ranging from 1.98–2.29 Å. In the third Cu+1.83+ site, Cu+1.83+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. In the fourth Cu+1.83+ site, Cu+1.83+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.83+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu+1.83+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.83+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.83+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.83+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.83+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.83+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.83+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.83+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.16 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two CuO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.57 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu5Ag by Materials Project

CeAgCu5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ag and fifteen Cu atoms. There are a spread of Ce–Ag bond distances ranging from 3.22–3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Ag is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Ag–Cu bond distances ranging from 2.63–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, three equivalent Ag, and five Cu atoms. There are two shorter (2.50 Å) and one longer (3.06 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Ag, and six Cu atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al37(Fe6Cu)2 by Materials Project

Al37(Fe6Cu)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.78 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 11-coordinate geometry to one Cu and ten Al atoms. The Fe–Cu bond length is 2.82 Å. There are a spread of Fe–Al bond distances ranging from 2.42–2.82 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.88 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.62 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.64 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Fe–Cu bond length is 2.65 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.61 Å. In the seventh Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.35–2.62 Å. In the eighth Fe site, Fe is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Fe–Cu bond length is 2.59 Å. There are a spread of Fe–Al bond distances ranging from 2.33–2.63 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.44–2.70 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.72 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.38–2.62 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to two Fe and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.56–2.74 Å. There are twenty-six inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and two equivalent Al atoms. Both Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Fe and four Al atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe and two Al atoms. There are one shorter (2.67 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, one Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.87 Å. In the sixth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Cu, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.86 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the eighth Al site, Al is bonded in a 8-coordinate geometry to two Fe, one Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.99 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to three Fe and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.85 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.68 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Fe, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.83 Å. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to three Fe and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fifteenth Al site, Al is bonded in a 4-coordinate geometry to four Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–2.89 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.56 Å) and one longer (2.75 Å) Al–Al bond lengths. In the eighteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.71 Å. In the nineteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Fe and two Al atoms. The Al–Al bond length is 2.70 Å. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. In the twenty-second Al site, Al is bonded in a 1-coordinate geometry to three Fe, one Cu, and two equivalent Al atoms. In the twenty-third Al site, Al is bonded in a 10-coordinate geometry to three Fe and seven Al atoms. The Al–Al bond length is 2.51 Å. In the twenty-fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Al–Al bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to four Fe, one Cu, and six Al atoms. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to four Fe and seven Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CeEu3Tl2(Cu2O9)2 by Materials Project

Ba4Eu3CeTl2(Cu2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.00 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.54 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.57 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.54 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.95 Å) and one longer (2.61 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.94–2.61 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two CuO5 square pyramids, and edges with four TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.12–2.89 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two CuO5 square pyramids, and edges with four TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.12–2.89 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Eu3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two Cu+2.25+ atoms. Both O–Eu bond lengths are 2.54 Å. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Eu3+, one Ce4+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Eu3+, one Ce4+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ce4+, and two Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the eleventh O2- site, O2- is bonded to four Ba2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 9–23°. In the twelfth O2- site, O2- is bonded to four Ba2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 9–23°. In the thirteenth O2- site, O2- is bonded to four Ba2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 9–23°. In the fourteenth O2- site, O2- is bonded to four Ba2+, one Cu+2.25+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 9–23°. In the fifteenth O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Ce4+ atoms to form OCe2Eu2 tetrahedra that share corners with four OCe2Eu2 tetrahedra and edges with four equivalent OCeEu3 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with four OCe2Eu2 tetrahedra and edges with four equivalent OCeEu3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Eu3+ and one Ce4+ atom to form OCeEu3 tetrahedra that share corners with four equivalent OCeEu3 tetrahedra and edges with four OCe2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.53 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.44 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.42 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6BiSe6 by Materials Project

Cu6BiSe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.49 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.90 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.50 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.69 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Se2- atom. The Se–Se bond length is 2.55 Å. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.50+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form distorted corner-sharing SeCu2Bi2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.50+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cu+1.50+, two equivalent Bi3+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.59 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.57 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗