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DOE OSTI2020

Materials Data on La5Ti2CuS5O7 by Materials Project

La5Ti2CuS5O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are two shorter (3.01 Å) and three longer (3.03 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.67 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 3.00–3.21 Å. There are two shorter (2.44 Å) and one longer (2.55 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five O2- atoms. Both La–S bond lengths are 3.07 Å. There are a spread of La–O bond distances ranging from 2.34–2.63 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.11 Å. There are a spread of La–O bond distances ranging from 2.48–2.62 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.43 Å. There are one shorter (2.44 Å) and two longer (2.48 Å) La–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.38 Å) and one longer (2.76 Å) Ti–S bond lengths. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+, one Ti4+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five La3+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra and edges with two equivalent OLa3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form distorted OLa3Ti tetrahedra that share corners with two equivalent OLa3Ti tetrahedra and edges with two equivalent OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Si7 by Materials Project

Mn4Si7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. In the second Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.30–2.56 Å. In the third Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.33–2.50 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.91 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.42 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. There are fourteen inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the eighth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the ninth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the tenth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the eleventh Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the twelfth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the thirteenth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourteenth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8(BCl)7 by Materials Project

Pr8(BCl)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.61–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.26 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.62–3.00 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.26 Å. In the third Pr+3.50+ site, Pr+3.50+ is bonded to one B3- and five Cl1- atoms to form distorted PrBCl5 pentagonal pyramids that share corners with two BPr4B3 pentagonal bipyramids and an edgeedge with one PrBCl5 pentagonal pyramid. The Pr–B bond length is 2.66 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fourth Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to one B3- and five Cl1- atoms. The Pr–B bond length is 2.49 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fifth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.28 Å. In the sixth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to six B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.71–2.74 Å. There are one shorter (2.97 Å) and two longer (3.06 Å) Pr–Cl bond lengths. In the seventh Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to eight B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.70–3.06 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Pr–Cl bond lengths. In the eighth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.35 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to six Pr+3.50+ and three B3- atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Pr+3.50+ and three B3- atoms. There is one shorter (1.68 Å) and one longer (1.90 Å) B–B bond length. In the third B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There is one shorter (1.64 Å) and one longer (1.74 Å) B–B bond length. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to five Pr+3.50+ and two B3- atoms. The B–B bond length is 1.74 Å. In the fifth B3- site, B3- is bonded to five Pr+3.50+ and one B3- atom to form edge-sharing BPr5B octahedra. The B–B bond length is 1.74 Å. In the sixth B3- site, B3- is bonded in a 3-coordinate geometry to six Pr+3.50+ and three B3- atoms. In the seventh B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CBr4)2 by Materials Project

Pr5(CBr4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, a cornercorner with one PrC2Br5 pentagonal bipyramid, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with two PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 4°. Both Pr–C bond lengths are 2.63 Å. There are a spread of Pr–Br bond distances ranging from 2.93–3.25 Å. In the second Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.70–2.75 Å. There are a spread of Pr–Br bond distances ranging from 3.09–3.21 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share corners with two PrC2Br5 pentagonal bipyramids, edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.94–3.26 Å. In the fifth Pr3+ site, Pr3+ is bonded to four C+3.50- and four Br1- atoms to form distorted PrC4Br4 hexagonal bipyramids that share a cornercorner with one PrC4Br4 hexagonal bipyramid, a cornercorner with one PrCBr5 octahedra, edges with four PrCBr5 octahedra, edges with three PrC2Br5 pentagonal bipyramids, a faceface with one PrC4Br4 hexagonal bipyramid, and faces with two PrC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Pr–C bond distances ranging from 2.69–2.76 Å. There are a spread of Pr–Br bond distances ranging from 3.07–3.18 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with three PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with three PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.60 Å) and one longer (2.61 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.95–3.23 Å. In the seventh Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two equivalent PrC2Br5 pentagonal bipyramids, an edgeedge with one PrC4Br4 hexagonal bipyramid, edges with three PrCBr5 octahedra, an edgeedge with one PrC2Br5 pentagonal bipyramid, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.62 Å) and one longer (2.63 Å) Pr–C bond lengths. There are a spread of Pr–Br bond distances ranging from 2.94–3.21 Å. In the eighth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form PrCBr5 octahedra that share edges with two PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, and edges with four PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.31 Å. There are a spread of Pr–Br bond distances ranging from 2.96–3.21 Å. In the ninth Pr3+ site, Pr3+ is bonded to two C+3.50- and five Br1- atoms to form distorted PrC2Br5 pentagonal bipyramids that share a cornercorner with one PrCBr5 octahedra, corners with two PrC2Br5 pentagonal bipyramids, edges with two equivalent PrC4Br4 hexagonal bipyramids, edges with two PrCBr5 octahedra, a faceface with one PrC4Br4 hexagonal bipyramid, and a faceface with one PrC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. Both Pr–C bond lengths are 2.62 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the tenth Pr3+ site, Pr3+ is bonded to one C+3.50- and five Br1- atoms to form distorted PrCBr5 octahedra that share a cornercorner with one PrC2Br5 pentagonal bipyramid, edges with two PrC4Br4 hexagonal bipyramids, edges with two equivalent PrCBr5 octahedra, and edges with two PrC2Br5 pentagonal bipyramids. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Br bond distances ranging from 2.89–3.37 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. In the third C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. In the fourth C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Pr3+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pr3+ atoms. In the twelfth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the thirteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifteenth Br1- site, Br1- is bonded in a T-shaped geometry to three Pr3+ atoms. In the sixteenth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16B4C8I19 by Materials Project

Y16B4C8I19 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y16B4C8I19 sheet oriented in the (0, 1, 0) direction. there are sixteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.04–3.37 Å. In the second Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.43 Å. In the fourth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.03–3.25 Å. In the fifth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.29 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.61 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.05–3.33 Å. In the eighth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.29–2.55 Å. There are one shorter (3.11 Å) and one longer (3.27 Å) Y–I bond lengths. In the ninth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.01–3.29 Å. In the tenth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the eleventh Y3+ site, Y3+ is bonded in a 1-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.30–2.56 Å. There are a spread of Y–I bond distances ranging from 3.15–3.51 Å. In the twelfth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.60 Å. There are one shorter (3.21 Å) and one longer (3.32 Å) Y–I bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.51 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.51–2.65 Å. The Y–I bond length is 3.10 Å. In the sixteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.50–2.64 Å. The Y–I bond length is 3.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. There are eight inequivalent C+3.62- sites. In the first C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the second C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the third C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fourth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fifth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the sixth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the seventh C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the eighth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. There are nineteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3(PO4)4 by Materials Project

Li3Mn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.89–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 1.90–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.88–2.33 Å. There are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one MnO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.31 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.52 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.55 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.33 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.87–2.17 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.35 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are for

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8In6Au11 by Materials Project

Na8Au11In6 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and two In atoms. There are one shorter (3.27 Å) and one longer (3.53 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, six Au, and six In atoms. The Na–Na bond length is 3.33 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.39 Å. There are a spread of Na–In bond distances ranging from 3.33–3.72 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to nine Au and three In atoms. There are a spread of Na–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Na–In bond distances ranging from 3.38–3.44 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, nine Au, and three In atoms. There are one shorter (3.19 Å) and one longer (3.56 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.25–3.53 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–In bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, nine Au, and five In atoms. There are a spread of Na–Au bond distances ranging from 3.24–3.50 Å. There are a spread of Na–In bond distances ranging from 3.23–3.52 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to five Na, five Au, and two equivalent In atoms. There are a spread of Au–Au bond distances ranging from 2.95–3.02 Å. There are one shorter (2.68 Å) and one longer (2.94 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are two shorter (2.96 Å) and one longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.76 Å) and one longer (2.90 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.90 Å) and two longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.79 Å) and one longer (2.86 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three In atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are one shorter (2.95 Å) and one longer (3.27 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–3.05 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.73–3.06 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the second In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third In site, In is bonded to five Na and seven Au atoms to form distorted corner-sharing InNa5Au7 cuboctahedra. In the fourth In site, In is bonded in a 5-coordinate geometry to five Na and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O7 by Materials Project

V3O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.00 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.06 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the seventh V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the ninth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the tenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the thirteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the fourteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the fifteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the sixteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the seventeenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In6O13 by Materials Project

Ba4In6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.82–3.11 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 2.82–3.10 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 2.68–3.09 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 2.82–3.12 Å. In the fifth 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 2.82–3.10 Å. In the sixth 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 2.68–3.10 Å. In the seventh 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 2.67–3.10 Å. In the eighth 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 2.67–3.10 Å. There are twelve inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.37 Å. In the ninth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.37 Å. In the tenth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.35 Å. In the eleventh In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–70°. In the fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the sixth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twenty-fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the twenty-fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn3 by Materials Project

Ti2Sn3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.01 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.11 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.00 Å. In the seventh Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the eighth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eighth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the ninth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the tenth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eleventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6In14Pt11 by Materials Project

Ce6Pt11In14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, six Pt, and seven In atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) Ce–Ce bond lengths. There are a spread of Ce–Pt bond distances ranging from 3.09–3.48 Å. There are a spread of Ce–In bond distances ranging from 3.23–3.76 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to six Pt and one In atom. There are a spread of Ce–Pt bond distances ranging from 3.08–3.43 Å. The Ce–In bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and two equivalent In atoms. There are a spread of Ce–Pt bond distances ranging from 2.99–3.30 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Ce–Pt bond distances ranging from 3.02–3.31 Å. There are a spread of Ce–In bond distances ranging from 3.28–3.69 Å. In the fifth Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce and five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.83–3.21 Å. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.82–3.25 Å. There are eleven inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.79–2.89 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.74–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.79 Å. There are a spread of Pt–In bond distances ranging from 2.77–3.02 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.83–2.98 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.08 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.90 Å. In the seventh Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce, one Pt, and seven In atoms. The Pt–Pt bond length is 2.78 Å. There are a spread of Pt–In bond distances ranging from 2.78–2.99 Å. In the eighth Pt site, Pt is bonded in a 10-coordinate geometry to four Ce, two Pt, and four In atoms. The Pt–Pt bond length is 2.77 Å. There are a spread of Pt–In bond distances ranging from 2.87–3.10 Å. In the ninth Pt site, Pt is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pt–In bond distances ranging from 2.82–2.96 Å. In the tenth Pt site, Pt is bonded in a 8-coordinate geometry to two Ce, two Pt, and four In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.78 Å. In the eleventh Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pt–In bond distances ranging from 2.73–2.95 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to five Pt atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and five Pt atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to five Pt atoms. In the eighth In site, In is bonded in a 3-coordinate geometry to three Ce and five Pt atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the tenth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pt atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the twelfth In site, In is bonded in a 4-coordinate geometry to four Pt atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms. In the fourteenth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sb5Pd6 by Materials Project

Ce3Pd6Sb5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.67 Å. There are four shorter (3.29 Å) and two longer (3.32 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to ten Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.37–3.64 Å. There are two shorter (3.27 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.23–3.66 Å. There are a spread of Ce–Sb bond distances ranging from 3.28–3.32 Å. There are twelve inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.06 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. The Pd–Pd bond length is 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Ce, two Pd, and four Sb atoms. Both Pd–Pd bond lengths are 2.79 Å. All Pd–Sb bond lengths are 2.82 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.74 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Pd–Sb bond lengths. In the ninth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.73 Å. In the tenth Pd site, Pd is bonded in a 10-coordinate geometry to five Ce, one Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.60–2.73 Å. In the eleventh Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, four Pd, and four Sb atoms. Both Pd–Pd bond lengths are 3.05 Å. There are a spread of Pd–Sb bond distances ranging from 2.69–2.80 Å. In the twelfth Pd site, Pd is bonded in a 12-coordinate geometry to four Ce, two equivalent Pd, and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.69–2.74 Å. There are ten inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Pd atoms. In the sixth Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the seventh Sb site, Sb is bonded in a 8-coordinate geometry to three Ce and five Pd atoms. In the eighth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the ninth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms. In the tenth Sb site, Sb is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Ti16O32 by Materials Project

Na7Ti16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.16 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. There are sixteen inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the eleventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.03 Å) Ti–O bond lengths. In the twelfth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the thirteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the fourteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr23S32 by Materials Project

Zr23S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Zr+2.78+ sites. In the first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.63 Å. In the fourth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–S bond distances ranging from 2.61–2.70 Å. In the fifth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.56–2.71 Å. In the sixth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the seventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.61 Å. In the eighth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the ninth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.64 Å. In the tenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–S bond distances ranging from 2.53–2.68 Å. In the eleventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–S bond distances ranging from 2.61–2.69 Å. In the twelfth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.64 Å. In the thirteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the fourteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the fifteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the sixteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.71 Å. In the seventeenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.72 Å. In the eighteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.65 Å. In the nineteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.65 Å. In the twentieth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.62 Å. In the twenty-first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.72 Å. In the twenty-second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.52–2.64 Å. In the twenty-third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the ninth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the fifteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share a cornercorner with one SZr6 octahedra and edges with two SZr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth S2- site, S2- is bonded to six Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr6 octahedra. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the nineteenth S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the twentieth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-third S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr6 octahedra, corners with two SZr5 square pyramids, and edges with four SZr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16Zr9Ta7N7O41 by Materials Project

Ca16Zr9Ta7N7O41 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.50 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.49 Å. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.37 Å. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.80 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the tenth 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 2.30–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.65 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. In the thirteenth 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 2.33–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.39 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form corner-sharing ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. The Zr–N bond length is 2.06 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Zr–N bond length is 2.04 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are one shorter (2.09 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are one shorter (2.06 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.19 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrN2O4 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. The Zr–N bond length is 2.01 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. The Zr–N bond length is 2.00 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.21 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.00–2.32 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 2.03 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.15 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourth N3- site, N3- is bonded to two Ca2+ and two Zr4+ atoms to form distorted NCa2Zr2 tetrahedra that share corners with four OCa2Zr2 tetrahedra. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2ZrTa tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twentieth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 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 twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 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 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth 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 2.38–2.65 Å. In the sixth 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 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth 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 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si3Pd4 by Materials Project

Sm4Pd4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.42 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.41 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the eighth Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.56 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.58–2.67 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Pd–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the sixth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms.

36 MATERIALS SCIENCE↗