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DOE OSTI2020

Materials Data on Er9B5S21 by Materials Project

Er9B5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.69–2.88 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.69–3.04 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.62–2.87 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.68–3.03 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.64–2.88 Å. In the sixth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.72–2.88 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.97 Å) B–S bond length. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two ErS7 pentagonal bipyramids and an edgeedge with one ErS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.93–1.96 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted corner-sharing SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the sixth S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three SEr4 trigonal pyramids and an edgeedge with one SEr3B trigonal pyramid. In the seventh S2- site, S2- is bonded in a distorted see-saw-like geometry to three Er3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded to three Er3+ and one B3+ atom to form a mixture of distorted edge and corner-sharing SEr3B trigonal pyramids. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3Cr(PO4)4 by Materials Project

Li5CrMn3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.74 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.73 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.44 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.49 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.53 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, edges with two LiO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted OLiMn2P trigonal pyramids that share a cornercorner with one OLiMnCrP tetrahedra and corners with two equivalent OLiMn2P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Mn2+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn2+, and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMn2P trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr3+, one Mn2+, and one P+4.50+ atom to form distorted corner-sharing OLiMnCrP tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H(SO4)2 by Materials Project

Na3H(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.64 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.26–2.56 Å. In the third 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 2.34–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted corner-sharing ONa3S trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5As3O10 by Materials Project

K5As3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.41 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.72–2.96 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.36 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.86 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent KO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid, corners with two AsO4 tetrahedra, and an edgeedge with one KO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr2F7 by Materials Project

KEr2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.19 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Al6O11 by Materials Project

Sr2Al6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.18 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (2.03 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Al3+ atoms to form distorted corner-sharing OSrAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BeF4 by Materials Project

Na2BeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent NaF6 octahedra, corners with four equivalent NaF6 pentagonal pyramids, corners with four equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–72°. There are a spread of Na–F bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 pentagonal pyramids, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent NaF6 pentagonal pyramids, and edges with two equivalent BeF4 tetrahedra. There are a spread of Na–F bond distances ranging from 2.28–2.36 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent NaF6 pentagonal pyramids, edges with two equivalent NaF6 octahedra, and an edgeedge with one NaF6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Be–F bond distances ranging from 1.56–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGaS3 by Materials Project

LaGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.33 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.20 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.31 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SLa3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiO3 by Materials Project

MgSiO3 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eighteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.44 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.62 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.47 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.61 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.48 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.06 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.46 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.58 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.48 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.63 Å. In the thirteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.54 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.04 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.50 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.60 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.54 Å. In the eighteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.43 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.81–1.83 Å. In the tenth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.77–1.84 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.79–1.82 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2BeO4 by Materials Project

BeMn2O4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six MnO6 octahedra and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Be–O bond distances ranging from 1.60–1.71 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent BeO4 tetrahedra, edges with four MnO6 octahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight MnO6 octahedra, corners with four equivalent BeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Mn–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3C2S2O by Materials Project

KC2H3S2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.50 Å. There are one shorter (2.85 Å) and one longer (3.21 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. The K–O bond length is 2.92 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.24–3.65 Å. The K–O bond length is 2.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the fourth C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.68 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the sixth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.36 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and one C1+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C1+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one C1+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5B2P3O13 by Materials Project

Na5B2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.31–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.41–2.93 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 2.33–2.51 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.84 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two BO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two BO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two BO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si8(O11F)2 by Materials Project

Mg7Si8O22F2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO4F2 octahedra. There are two shorter (2.08 Å) and two longer (2.13 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO4F2 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.44 Å. In the fourth Mg2+ site, Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO4F2 octahedra. All Mg–O bond lengths are 2.08 Å. Both Mg–F bond lengths are 2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. 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 MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaTe3 by Materials Project

KTaTe3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.17 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.73–4.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.63–4.01 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.62–3.00 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.91 Å. In the third Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.71–3.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–3.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.89 Å. There are fifteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two K1+ and two Ta5+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ta5+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and two Ta5+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three K1+ and two Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two K1+ and two Ta5+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr6OsI10 by Materials Project

KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3BiI6 by Materials Project

Tl3BiI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–4.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnCl4 by Materials Project

K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.45 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.91 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.50 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.30 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Pb5Cl16 by Materials Project

Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.87 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.50 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.88 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.86 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.94–3.34 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.90–3.24 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with four equivalent ClRb4Pb trigonal bipyramids and an edgeedge with one ClRb3Pb2 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four Rb1+ and one Pb2+ atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent ClRb3Pb2 trigonal bipyramids and an edgeedge with one ClRb4Pb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to five Rb1+ and one Pb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ and four Pb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗