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DOE OSTI2020

Materials Data on Na7In4P9O32 by Materials Project

Na7(InP2O7)4PO4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three 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 2.33–2.85 Å. In the second Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.33 Å) and two longer (2.35 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.69 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the eighth 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 In2NiS4 by Materials Project

NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.37 Å) and four longer (2.42 Å) Ni–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are two shorter (2.54 Å) and two longer (2.55 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ni2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5CuS8 by Materials Project

CuIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cu–S bond lengths are 2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.58 Å) and three longer (2.64 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdIn2O4 by Materials Project

CdIn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four equivalent InO6 octahedra. There are four shorter (2.31 Å) and two longer (2.35 Å) Cd–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent CdO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are two shorter (2.10 Å) and two longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent CdO6 octahedra. There are two shorter (2.19 Å) and four longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three In3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cd2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2O4 by Materials Project

MgIn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two In3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(InS2)2 by Materials Project

Cr(InS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.45 Å) and four longer (2.48 Å) Cr–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are two shorter (2.58 Å) and two longer (2.60 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. All In–S bond lengths are 2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr2+ and three In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP2H4NO8 by Materials Project

In(PO4)2NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one In(PO4)2 framework. In the In(PO4)2 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgIn(MoO4)3 by Materials Project

KMgIn(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There is two shorter (1.78 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP(H2O3)2 by Materials Project

InPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Mg3In(PO3)12 by Materials Project

Cs3Mg3In(PO3)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.64 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.65 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.19 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 a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one InO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mg2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Mg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgIn(MoO4)3 by Materials Project

KMgIn(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.16 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBP2H5NO9 by Materials Project

InBP2HO9NH4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one InBP2HO9 framework. In the InBP2HO9 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.46 Å) and three longer (1.48 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3InO6 by Materials Project

Gd3InO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two InO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two InO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Gd–O bond distances ranging from 2.27–2.39 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.24 Å. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All In–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OGd3In trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInBP2HO9 by Materials Project

NaInBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.81 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.14–2.25 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInBP2HO9 by Materials Project

RbInBP2HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.27 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one In3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InP(H2O3)2 by Materials Project

InPO4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH11S2O13 by Materials Project

InH9(SO6)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one InH9(SO6)2 sheet oriented in the (0, 0, 1) direction. In the InH9(SO6)2 sheet, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InSi4HO11 by Materials Project

K2InSi4HO11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.94 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.28 Å. In the fourth 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 2.89–3.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent In3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent In3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗