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DOE OSTI2020

Materials Data on Ba2Tl(HO)7 by Materials Project

Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Tl3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(BO2)7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12(CuO2)7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn3(WO4)7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Hg3(PdO2)7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgP(HO)7 by Materials Project

MgP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP(HO)7 by Materials Project

MnP(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl3P2(HO2)7 by Materials Project

SrAl3P2(HO2)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs(HO)7 by Materials Project

CaAs(HO)7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one As5+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V3(WO4)7 by Materials Project

Li9V3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.38 Å) W–O bond lengths. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent VO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. In the third W+4.86+ site, W+4.86+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V+4.33+, and three W+4.86+ atoms to form distorted edge-sharing OLi2VW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+4.33+, and one W+4.86+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one W+4.86+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+4.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+4.86+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V+4.33+, and one W+4.86+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Mg(PO4)7 by Materials Project

Ca9Mg(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Li5(BO2)7 by Materials Project

Rb2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second 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 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.98 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 1.32–1.43 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 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+, one Li1+, and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Li1+, and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9In(PO4)7 by Materials Project

Ca9In(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ni2(NO3)7 by Materials Project

Rb3Ni2(NO3)7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ni2+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ni2+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ni2+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr3(WO4)7 by Materials Project

Li9Cr3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent W+5.43+ sites. In the first W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (1.84 Å) and three longer (2.20 Å) W–O bond lengths. In the second W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the third W+5.43+ site, W+5.43+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with two equivalent WO4 tetrahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.43+, and one Cr3+ atom to form edge-sharing OLi2CrW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W+5.43+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.43+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.43+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.43+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one W+5.43+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9Mg(PO4)7 by Materials Project

Ca9MgNa(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.84 Å) Na–O bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn10(PO4)7 by Materials Project

LiSn10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.32–2.51 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.37–2.76 Å. In the third Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.42 Å) and three longer (2.60 Å) Sn–O bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.75 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is three shorter (1.55 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuO6 by Materials Project

(BaCuO4)4(Ba2Cu2O9)2(O2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of seven hydrogen peroxide molecules; one Ba2Cu2O9 sheet oriented in the (0, 0, 1) direction; and one BaCuO4 sheet oriented in the (0, 0, 1) direction. In the Ba2Cu2O9 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.82 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.49 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.22 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.81 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.03 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.97 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.77–1.90 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. The O–O bond length is 1.38 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a single-bond geometry to one Ba and one Cu atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, one Cu, and one O atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the BaCuO4 sheet, there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.25 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.76–1.92 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.82 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.83 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Cu atom. In the ninth O site, O is bonded in a single-bond geometry to two Ba and one Cu atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Cu atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ba, one Cu, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one Cu atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ba and one Cu atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to two Ba and one Cu atom.

36 MATERIALS SCIENCE↗